N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

C26H26BrFN2O5 — CID 126332084

About N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (PubChem CID 126332084) has the molecular formula C26H26BrFN2O5 and a molecular weight of 545.41 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
• PubChem CID: 126332084
• Molecular Formula: C26H26BrFN2O5
• Molecular Weight: 545.41 g/mol
• Exact Mass: 544.10
• IUPAC Name: N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
• SMILES: CCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)ccc1OC
• InChI: InChI=1S/C26H26BrFN2O5/c1-4-33-23-14-18(10-11-22(23)32-3)26(31)30-29-15-17-12-20(27)25(24(13-17)34-5-2)35-16-19-8-6-7-9-21(19)28/h6-15H,4-5,16H2,1-3H3,(H,30,31)/b29-15+
• InChIKey: DKJPQFQLMUATBQ-WKULSOCRSA-N
• XLogP: 5.74
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.41
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?

The IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (CID 126332084) is N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.

What is the SMILES notation for N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?

The canonical SMILES for N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)ccc1OC.

What is the InChIKey of N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?

The InChIKey is DKJPQFQLMUATBQ-WKULSOCRSA-N. The full InChI is InChI=1S/C26H26BrFN2O5/c1-4-33-23-14-18(10-11-22(23)32-3)26(31)30-29-15-17-12-20(27)25(24(13-17)34-5-2)35-16-19-8-6-7-9-21(19)28/h6-15H,4-5,16H2,1-3H3,(H,30,31)/b29-15+.

What are the key properties of N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?

N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide has a molecular weight of 545.41 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is sourced from PubChem (CID 126332084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).